
 CHEMBL448536

 94 97  0  0  0  0  0  0  0  0999 V2000
    7.5415    5.7678   -8.8635 C   0  0  0  0  0
    7.1732    6.8277   -7.8679 C   0  0  0  0  0
    6.6595    7.8863   -8.2320 O   0  0  0  0  0
    7.3552    6.6309   -6.5371 N   0  0  0  0  0
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    6.9619    2.5585   -4.0574 C   0  0  0  0  0
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   10.0037    4.8158   -6.6716 O   0  0  0  0  0
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    9.4068    2.3673   -6.0597 H   0  0  0  0  0
   11.1656    5.9026   -5.0453 H   0  0  0  0  0
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    8.4011    8.2412   -4.6447 H   0  0  0  0  0
   10.0457    8.6916   -5.0124 H   0  0  0  0  0
   11.4991    9.7511   -3.1196 H   0  0  0  0  0
   11.4218   11.4198   -1.3186 H   0  0  0  0  0
    7.1472   10.9077   -1.0207 H   0  0  0  0  0
    7.2218    9.2347   -2.8177 H   0  0  0  0  0
    8.7021    5.0978   -1.1528 H   0  0  0  0  0
   10.6793    4.5525   -0.3489 H   0  0  0  0  0
   12.2024    5.5550   -2.7839 H   0  0  0  0  0
   11.4891    3.9511   -2.6346 H   0  0  0  0  0
   12.8175    3.6312   -0.4914 H   0  0  0  0  0
   13.5640    5.1998   -0.7481 H   0  0  0  0  0
   14.4542    4.3827   -2.9647 H   0  0  0  0  0
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   14.6287    0.9003    0.3355 H   0  0  0  0  0
   17.3085    2.7676   -0.2294 H   0  0  0  0  0
   16.9559    1.1384   -0.1718 H   0  0  0  0  0
   11.0727    7.8677    1.1185 H   0  0  0  0  0
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    8.2482    6.0030    1.1169 H   0  0  0  0  0
    9.1647    2.8058    3.2294 H   0  0  0  0  0
    7.7090    2.7631    5.2657 H   0  0  0  0  0
    5.8700    4.4031    6.6102 H   0  0  0  0  0
    4.7706    6.6275    6.4354 H   0  0  0  0  0
    5.2822    8.1370    4.5496 H   0  0  0  0  0
    6.9024    7.4676    2.8002 H   0  0  0  0  0
   12.3755    6.7311    3.3591 H   0  0  0  0  0
   13.2079    5.2059    3.3274 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL448536

>  <PubChem CID>
25108141

>  <Formula>
C35H42N12O5

>  <Molecular Weight>
710.800000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C(C=C2)C#N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=C(C=C2)C#N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C35H42N12O5/c1-20(48)44-30(15-24-18-40-19-43-24)34(52)47-29(13-21-8-10-22(16-36)11-9-21)33(51)45-27(7-4-12-41-35(38)39)32(50)46-28(31(37)49)14-23-17-42-26-6-3-2-5-25(23)26/h2-3,5-6,8-11,17-19,27-30,42H,4,7,12-15H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t27-,28-,29+,30-/m0/s1

>  <InChI Key>
DBWQPEKZJYCIEE-ZXYZSCNASA-N

